4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid

C14H15N3O3 — CID 79139693

IUPAC4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)Cc1ccn[nH]1
InChIInChI=1S/C14H15N3O3/c1-17(13(18)8-12-6-7-15-16-12)9-10-2-4-11(5-3-10)14(19)20/h2-7H,8-9H2,1H3,(H,15,16)(H,19,20)
InChIKeyWFRBKJDDWSMZLV-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.31
Rot. Bonds5

About 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid

4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 79139693) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid
PubChem CID79139693
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)Cc1ccn[nH]1
InChIInChI=1S/C14H15N3O3/c1-17(13(18)8-12-6-7-15-16-12)9-10-2-4-11(5-3-10)14(19)20/h2-7H,8-9H2,1H3,(H,15,16)(H,19,20)
InChIKeyWFRBKJDDWSMZLV-UHFFFAOYSA-N
XLogP1.31
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 166815657
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4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
N-methyl-N-(2-propan-2-yloxyethyl)-2-(1H-pyrazol-5-yl)acetamide
CID 75427165
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2-[ethyl-[2-(1H-pyrazol-5-yl)acetyl]amino]acetic acid
CID 79139795
4-[[3-methoxypropanoyl(methyl)amino]methyl]benzoic acid
CID 62588550
4-[[methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]methyl]benzoic acid
CID 119225886
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
4-[[methyl-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]benzoic acid
CID 61206238
4-[[methyl(piperazine-1-carbonyl)amino]methyl]benzoic acid
CID 61405190
4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
CID 119225897

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid (CID 79139693) is 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)Cc1ccn[nH]1.
What is the InChIKey of 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is WFRBKJDDWSMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-17(13(18)8-12-6-7-15-16-12)9-10-2-4-11(5-3-10)14(19)20/h2-7H,8-9H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid?
4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[2-(1H-pyrazol-5-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 79139693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).